Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.581 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.208 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density8.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToErH2 |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 0 0> | <0 0 1> | 173.2 |
C (mp-48) | <1 0 1> | <1 0 1> | 173.7 |
C (mp-48) | <1 1 1> | <1 1 0> | 309.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 75.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 32.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 156.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 273.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 97.4 |
C (mp-48) | <1 1 0> | <1 0 1> | 322.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 270.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 205.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 292.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 140.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 223.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 292.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 38.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 111.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 205.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 248.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 205.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 173.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 160.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 198.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 111.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 205.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 38.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 205.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 184.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 335.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 273.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 321.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 111.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 124.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 241.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 205.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 108.3 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 151.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 22.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 111.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 173.2 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 108.3 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 193.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 201.0 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 151.6 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 134.0 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 201.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 154.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 232.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyNbO4 (mp-1095339) | 0.7282 | 0.343 | 3 |
Li2S (mp-557142) | 0.1696 | 0.175 | 2 |
MgAs (mp-973740) | 0.6185 | 0.149 | 2 |
YPd2 (mp-1062893) | 0.7418 | 0.289 | 2 |
SmPd2 (mp-1063016) | 0.7411 | 0.308 | 2 |
CePd2 (mp-1063522) | 0.7394 | 0.276 | 2 |
Na (mp-1079952) | 0.6935 | 0.076 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 H |
Final Energy/Atom-4.2630 eV |
Corrected Energy-25.5780 eV
-25.5780 eV = -25.5780 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)